methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate

C13H25NO4S — CID 107778187

IUPACmethyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate
SMILESCNC(C)CCCS(=O)(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C13H25NO4S/c1-11(14-2)5-4-8-19(16,17)10-13(6-7-13)9-12(15)18-3/h11,14H,4-10H2,1-3H3
InChIKeyNDEQFBIWFHAIHJ-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.13
Rot. Bonds9

About methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate

methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107778187) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107778187
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate
SMILESCNC(C)CCCS(=O)(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C13H25NO4S/c1-11(14-2)5-4-8-19(16,17)10-13(6-7-13)9-12(15)18-3/h11,14H,4-10H2,1-3H3
InChIKeyNDEQFBIWFHAIHJ-UHFFFAOYSA-N
XLogP1.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[1-[(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylmethyl]cyclopropyl]acetate
CID 107778697
Methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate
CID 64674370
Methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate
CID 64674371
Methyl 3-[2-cyclopropyl-2-(methylamino)ethyl]sulfonylpropanoate
CID 64674762
Methyl 3-[2-cyclopropyl-2-(propylamino)ethyl]sulfonylpropanoate
CID 64674767
Methyl 2-[2-cyclopropyl-2-(ethylamino)ethyl]sulfonylacetate
CID 64674974
Methyl 2-[2-cyclopropyl-2-(propylamino)ethyl]sulfonylacetate
CID 64674979
Methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate
CID 64675156
Methyl 3-[2-cyclopropyl-2-(ethylamino)ethyl]sulfonylpropanoate
CID 64675557
Methyl 2-[2-cyclopropyl-2-(methylamino)ethyl]sulfonylacetate
CID 64675961
2-[1-[[1-Oxo-1-(pentan-3-ylamino)propan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
CID 65442330
2-[1-[[1-(Butan-2-ylamino)-1-oxopropan-2-yl]sulfonylmethyl]cyclopropyl]acetic acid
CID 65442524

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate (CID 107778187) is methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate is CNC(C)CCCS(=O)(=O)CC1(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is NDEQFBIWFHAIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-11(14-2)5-4-8-19(16,17)10-13(6-7-13)9-12(15)18-3/h11,14H,4-10H2,1-3H3.
What are the key properties of methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 291.41 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(methylamino)pentylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).